2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C26H31FO4 — CID 155989015

IUPAC2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cccc(F)c1OCC(=O)O
InChIInChI=1S/C26H31FO4/c1-15(2)18-9-11-19(12-10-18)22-13-21(16(3)4)25(31-17(22)5)20-7-6-8-23(27)26(20)30-14-24(28)29/h6-12,15,17,21-22,25H,3,13-14H2,1-2,4-5H3,(H,28,29)/t17-,21+,22-,25+/m0/s1
InChIKeyQSOGRAPLOSWWTM-MKHKVULQSA-N
MW426.53 g/mol
LogP6.24
Rot. Bonds7

About 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989015) has the molecular formula C26H31FO4 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989015
Molecular FormulaC26H31FO4
Molecular Weight426.53 g/mol
Exact Mass426.22
IUPAC Name2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cccc(F)c1OCC(=O)O
InChIInChI=1S/C26H31FO4/c1-15(2)18-9-11-19(12-10-18)22-13-21(16(3)4)25(31-17(22)5)20-7-6-8-23(27)26(20)30-14-24(28)29/h6-12,15,17,21-22,25H,3,13-14H2,1-2,4-5H3,(H,28,29)/t17-,21+,22-,25+/m0/s1
InChIKeyQSOGRAPLOSWWTM-MKHKVULQSA-N
XLogP6.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989015) is 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C(C)C)cc2)[C@H](C)O[C@@H]1c1cccc(F)c1OCC(=O)O.
What is the InChIKey of 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is QSOGRAPLOSWWTM-MKHKVULQSA-N. The full InChI is InChI=1S/C26H31FO4/c1-15(2)18-9-11-19(12-10-18)22-13-21(16(3)4)25(31-17(22)5)20-7-6-8-23(27)26(20)30-14-24(28)29/h6-12,15,17,21-22,25H,3,13-14H2,1-2,4-5H3,(H,28,29)/t17-,21+,22-,25+/m0/s1.
What are the key properties of 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 426.53 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-(4-propan-2-ylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).